ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate

C17H26N2O2 — CID 115544443

IUPACethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCCC(C)C2C)c1N
InChIInChI=1S/C17H26N2O2/c1-4-21-17(20)13-8-6-10-15(16(13)18)19-14-9-5-7-11(2)12(14)3/h6,8,10-12,14,19H,4-5,7,9,18H2,1-3H3
InChIKeyJJAYSRRYUFFZKJ-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.68
Rot. Bonds4

About ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate

ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate (PubChem CID 115544443) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
PubChem CID115544443
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCCC(C)C2C)c1N
InChIInChI=1S/C17H26N2O2/c1-4-21-17(20)13-8-6-10-15(16(13)18)19-14-9-5-7-11(2)12(14)3/h6,8,10-12,14,19H,4-5,7,9,18H2,1-3H3
InChIKeyJJAYSRRYUFFZKJ-UHFFFAOYSA-N
XLogP3.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
CID 115545224
ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 115544799
2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid
CID 113332467
methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
CID 115545871
ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
CID 115545017
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
ethyl 2-[(2,4-dimethylcyclohexyl)amino]benzoate
CID 64760987
ethyl 2-[(2,5-dimethylcyclohexyl)amino]benzoate
CID 64761186
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate (CID 115544443) is ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate is CCOC(=O)c1cccc(NC2CCCC(C)C2C)c1N.
What is the InChIKey of ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate?
The InChIKey is JJAYSRRYUFFZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-21-17(20)13-8-6-10-15(16(13)18)19-14-9-5-7-11(2)12(14)3/h6,8,10-12,14,19H,4-5,7,9,18H2,1-3H3.
What are the key properties of ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate?
ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 115544443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).